A1BJH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | F01 | sing | 1.35Å | 1.39Å | |
| C03 | C02 | doub | 1.38Å | 1.37Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| CL08 | C07 | sing | 1.74Å | 1.72Å | |
| C06 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| N09 | C05 | sing | 1.40Å | 1.42Å | |
| C10 | N09 | sing | 1.35Å | 1.42Å | |
| N12 | C11 | sing | 1.47Å | 1.46Å | |
| C13 | N12 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| N18 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| C20 | C19 | sing | 1.48Å | 1.60Å | |
| O21 | C20 | doub | 1.21Å | 1.22Å | |
| O22 | C20 | sing | 1.35Å | 1.23Å | |
| C14 | C13 | sing | 1.48Å | 1.44Å | |
| O23 | C13 | doub | 1.22Å | 1.23Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| O24 | C10 | doub | 1.21Å | 1.24Å | |
| C02 | C07 | sing | 1.39Å | 1.36Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| N12 | H7 | sing | 0.97Å | 1.00Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| N09 | H4 | sing | 0.97Å | 1.00Å | |
| O22 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 117.7° | 120.0° |
| F01 | C02 | C07 | 119.1° | 120.0° |
| C02 | C03 | C04 | 114.9° | 120.1° |
| C03 | C02 | C07 | 123.1° | 120.0° |
| C02 | C03 | H1 | 122.6° | 119.9° |
| C03 | C04 | C05 | 124.4° | 120.0° |
| C04 | C03 | H1 | 122.5° | 120.0° |
| C03 | C04 | H2 | 117.8° | 120.0° |
| C04 | C05 | C06 | 118.4° | 119.9° |
| C04 | C05 | N09 | 119.1° | 120.1° |
| C05 | C04 | H2 | 117.8° | 120.0° |
| C06 | C07 | CL08 | 118.8° | 120.0° |
| C07 | C06 | C05 | 117.1° | 119.9° |
| C06 | C07 | C02 | 122.1° | 120.1° |
| C07 | C06 | H3 | 121.4° | 120.0° |
| CL08 | C07 | C02 | 119.0° | 119.9° |
| C06 | C05 | N09 | 122.5° | 120.0° |
| C05 | C06 | H3 | 121.5° | 120.0° |
| C05 | N09 | C10 | 128.7° | 119.9° |
| C05 | N09 | H4 | 115.6° | 120.0° |
| N09 | C10 | C11 | 121.4° | 120.0° |
| N09 | C10 | O24 | 120.2° | 120.1° |
| C10 | N09 | H4 | 115.7° | 120.1° |
| C11 | N12 | C13 | 123.5° | 120.0° |
| N12 | C11 | C10 | 112.7° | 109.5° |
| C11 | N12 | H7 | 118.3° | 120.0° |
| N12 | C11 | H6 | 108.6° | 109.5° |
| N12 | C11 | H5 | 108.7° | 109.4° |
| N12 | C13 | C14 | 122.8° | 120.0° |
| N12 | C13 | O23 | 116.7° | 120.0° |
| C13 | N12 | H7 | 118.3° | 120.0° |
| C14 | C15 | C16 | 122.0° | 118.4° |
| C15 | C14 | C13 | 121.0° | 120.6° |
| C15 | C14 | C19 | 117.7° | 118.8° |
| C14 | C15 | H8 | 119.0° | 120.8° |
| C15 | C16 | C17 | 115.9° | 119.4° |
| C16 | C15 | H8 | 119.0° | 120.8° |
| C15 | C16 | H9 | 122.0° | 120.3° |
| C16 | C17 | N18 | 121.3° | 121.2° |
| C16 | C17 | H10 | 119.3° | 119.4° |
| C17 | C16 | H9 | 122.1° | 120.3° |
| C17 | N18 | C19 | 122.6° | 121.8° |
| N18 | C17 | H10 | 119.3° | 119.4° |
| N18 | C19 | C20 | 116.6° | 119.8° |
| N18 | C19 | C14 | 120.4° | 120.4° |
| C19 | C20 | O21 | 115.5° | 120.0° |
| C19 | C20 | O22 | 115.5° | 120.0° |
| C20 | C19 | C14 | 123.0° | 119.8° |
| O21 | C20 | O22 | 128.8° | 120.0° |
| C20 | O22 | H11 | 109.5° | 116.9° |
| C14 | C13 | O23 | 120.6° | 120.0° |
| C13 | C14 | C19 | 121.2° | 120.6° |
| C11 | C10 | O24 | 118.3° | 120.0° |
| C10 | C11 | H6 | 108.7° | 109.5° |
| C10 | C11 | H5 | 108.6° | 109.5° |
| H6 | C11 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C07 | 177.0° | 179.7° |
| F01 | C02 | C03 | C04 | 179.4° | 180.0° |
| F01 | C02 | C07 | C06 | 179.8° | 179.8° |
| F01 | C02 | C07 | CL08 | 3.7° | 0.0° |
| F01 | C02 | C03 | H1 | 0.6° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.4° | 0.0° |
| C03 | C02 | C07 | C06 | 2.8° | 0.5° |
| C03 | C02 | C07 | CL08 | 179.4° | 179.7° |
| C02 | C03 | C04 | H2 | 178.6° | 180.0° |
| C03 | C04 | C05 | H2 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.8° | 0.0° |
| C03 | C04 | C05 | N09 | 179.2° | 180.0° |
| C04 | C03 | C02 | C07 | 2.3° | 0.2° |
| C04 | C05 | C06 | C07 | 1.0° | 0.2° |
| C04 | C05 | C06 | N09 | 179.9° | 180.0° |
| C04 | C05 | N09 | C10 | 158.4° | 35.3° |
| C05 | C04 | C03 | H1 | 178.6° | 180.0° |
| C04 | C05 | C06 | H3 | 179.0° | 180.0° |
| C04 | C05 | N09 | H4 | 21.6° | 144.6° |
| C06 | C07 | CL08 | C02 | 176.7° | 179.8° |
| C07 | C06 | C05 | H3 | 180.0° | 179.7° |
| C07 | C06 | C05 | N09 | 179.0° | 179.8° |
| CL08 | C07 | C06 | C05 | 178.6° | 179.7° |
| CL08 | C07 | C06 | H3 | 1.4° | 0.0° |
| C06 | C05 | N09 | C10 | 21.7° | 144.7° |
| C05 | C06 | C07 | C02 | 2.0° | 0.5° |
| C06 | C05 | C04 | H2 | 179.2° | 180.0° |
| C06 | C05 | N09 | H4 | 158.4° | 35.4° |
| C05 | N09 | C10 | H4 | 180.0° | 180.0° |
| C05 | N09 | C10 | C11 | 179.2° | 175.4° |
| C05 | N09 | C10 | O24 | 0.5° | 4.3° |
| N09 | C05 | C04 | H2 | 0.8° | 0.0° |
| N09 | C05 | C06 | H3 | 1.0° | 0.0° |
| N09 | C10 | C11 | N12 | 20.2° | 180.0° |
| N09 | C10 | C11 | O24 | 179.7° | 179.7° |
| N09 | C10 | C11 | H6 | 100.3° | 60.0° |
| N09 | C10 | C11 | H5 | 140.7° | 60.0° |
| C11 | N12 | C13 | H7 | 180.0° | 180.0° |
| C11 | N12 | C13 | C14 | 179.0° | 180.0° |
| C11 | N12 | C13 | O23 | 2.7° | 0.0° |
| N12 | C11 | C10 | H6 | 120.5° | 120.0° |
| N12 | C11 | C10 | H5 | 120.5° | 120.0° |
| N12 | C11 | C10 | O24 | 160.2° | 0.3° |
| N12 | C11 | H6 | H5 | 118.5° | 120.0° |
| N12 | C13 | C14 | C15 | 88.7° | 5.1° |
| N12 | C13 | C14 | O23 | 178.2° | 179.9° |
| C13 | N12 | C11 | C10 | 106.0° | 180.0° |
| N12 | C13 | C14 | C19 | 96.4° | 174.9° |
| C13 | N12 | C11 | H6 | 14.6° | 60.0° |
| C13 | N12 | C11 | H5 | 133.6° | 60.0° |
| C14 | C15 | C16 | H8 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C19 | N18 | 1.3° | 0.0° |
| C15 | C14 | C19 | C20 | 178.8° | 180.0° |
| C15 | C14 | C13 | C19 | 174.9° | 180.0° |
| C15 | C14 | C13 | O23 | 93.1° | 174.8° |
| C14 | C15 | C16 | H9 | 179.9° | 179.9° |
| C15 | C16 | C17 | H9 | 180.0° | 179.9° |
| C15 | C16 | C17 | N18 | 2.7° | 0.5° |
| C16 | C15 | C14 | C13 | 176.9° | 179.7° |
| C16 | C15 | C14 | C19 | 1.8° | 0.2° |
| C15 | C16 | C17 | H10 | 177.3° | 180.0° |
| C16 | C17 | N18 | H10 | 180.0° | 179.5° |
| C16 | C17 | N18 | C19 | 3.3° | 0.9° |
| C17 | C16 | C15 | H8 | 179.9° | 179.7° |
| C17 | N18 | C19 | C20 | 176.4° | 179.4° |
| C17 | N18 | C19 | C14 | 1.2° | 0.6° |
| N18 | C17 | C16 | H9 | 177.4° | 179.5° |
| N18 | C19 | C20 | C14 | 177.5° | 180.0° |
| N18 | C19 | C20 | O21 | 6.7° | 104.6° |
| N18 | C19 | C20 | O22 | 169.3° | 75.4° |
| N18 | C19 | C14 | C13 | 176.4° | 180.0° |
| C19 | N18 | C17 | H10 | 176.7° | 179.7° |
| C19 | C20 | O21 | O22 | 175.3° | 179.9° |
| C20 | C19 | C14 | C13 | 6.1° | 0.0° |
| C19 | C20 | O22 | H11 | 175.3° | 180.0° |
| O21 | C20 | C19 | C14 | 175.8° | 75.4° |
| O21 | C20 | O22 | H11 | 0.0° | 0.0° |
| O22 | C20 | C19 | C14 | 8.3° | 104.5° |
| C14 | C13 | N12 | H7 | 1.0° | 0.1° |
| C13 | C14 | C15 | H8 | 3.1° | 0.0° |
| O23 | C13 | C14 | C19 | 81.9° | 5.2° |
| O23 | C13 | N12 | H7 | 177.3° | 180.0° |
| C10 | C11 | N12 | H7 | 74.0° | 0.0° |
| C10 | C11 | H6 | H5 | 118.5° | 120.0° |
| C11 | C10 | N09 | H4 | 0.8° | 4.6° |
| O24 | C10 | C11 | H6 | 79.3° | 119.7° |
| O24 | C10 | C11 | H5 | 39.7° | 120.3° |
| O24 | C10 | N09 | H4 | 179.5° | 175.7° |
| C07 | C02 | C03 | H1 | 177.6° | 179.8° |
| C02 | C07 | C06 | H3 | 178.0° | 179.8° |
| C19 | C14 | C15 | H8 | 178.2° | 180.0° |
| H7 | N12 | C11 | H6 | 165.4° | 120.0° |
| H7 | N12 | C11 | H5 | 46.4° | 120.0° |
| H8 | C15 | C16 | H9 | 0.1° | 0.2° |
| H10 | C17 | C16 | H9 | 2.6° | 0.1° |
| H1 | C03 | C04 | H2 | 1.4° | 0.0° |
